Compound Detail
CHEMBL4591352
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COc1c(C#N)ccc2[nH]c(-c3nc4n(n3)CCO[C@H]4c3cccc(F)c3C(F)(F)F)cc12
Basic Information
| ChEMBL ID | CHEMBL4591352 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SBJYGLWYBXZUAW-IBGZPJMESA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
457.4
MW (Da)
4.58
ALogP
6
HBA
1
HBD
88.8
PSA (Ų)
0.46
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gamma-secretase CHEMBL2094135 | IC50 | 7.23 | 7.23 | 59.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.23 | 7.23 | 59.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.0009 | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 59.0 | nM | 7.23 | Inhibition of gamma secretase in mouse Neuro2 cells expressing endogenous levels... | 31122869 |
| Gamma-secretase | IC50 | = | 59.0 | nM | 7.23 | Inhibition of gamma secretase in human SKNBE2 cells expressing human APP695 asse... | 31122869 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31122869 | 10.1016/j.bmcl.2019.05.023 | ADMET | 4 |
| 31122869 | 10.1016/j.bmcl.2019.05.023 | Unchecked | 2 |
| 31122869 | 10.1016/j.bmcl.2019.05.023 | Mus musculus | 2 |
| 31122869 | 10.1016/j.bmcl.2019.05.023 | Gamma-secretase | 1 |
Data from ChEMBL 36 via Core Engine